Structure Database (LMSD)

Common Name
1,1'-Dihydroxy-zeta-carotene
Systematic Name
1,2,7,8,1',2',7',8'-Octahydro-psi,psi-carotene-1,1'-diol
Synonyms
LM ID
LMPR01070436
Formula
C40H64O2
Exact Mass
Calculate m/z
576.49063
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unidentified (#32644)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
DJFJTKJCZUNZRV-FNKRTIFCSA-N
InChi (Click to copy)
InChI=1S/C40H64O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-14,19-24,27-28,41-42H,15-18,25-26,29-32H2,1-10H3/b12-11+,21-13+,22-14+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
SMILES (Click to copy)
C(=C(/C)\CCCC(C)(C)O)/CC/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCCC(C)(O)C

Other Databases

PubChem CID
87795603
Carotenoid ID
CA00134

Calculated Physicochemical Properties

Heavy Atoms 42
Rings
Aromatic Rings
Rotatable Bonds 20
Van der Waals Molecular Volume 694.38
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 12.35
Molar Refractivity 189.75

Admin

Created at
17th Nov 2021
Updated at
22nd Nov 2021